CID 6445647

Rifamycin b dibutylethylhydrazide

Structural Information

Molecular Formula
C49H71N3O13
SMILES
CCCCN(CCCC)N(CC)C(=O)COC1=C2C3=C(C(=C1)NC(=O)/C(=C/C=C/C(C(C(C(C(C(C(C(/C=C/OC4(C(=O)C2=C(O4)C(=C3O)C)C)OC)C)OC(=O)C)C)O)C)O)C)/C)O
InChI
InChI=1S/C49H71N3O13/c1-13-16-22-51(23-17-14-2)52(15-3)37(54)26-62-36-25-34-44(58)39-38(36)40-46(32(9)43(39)57)65-49(11,47(40)59)63-24-21-35(61-12)29(6)45(64-33(10)53)31(8)42(56)30(7)41(55)27(4)19-18-20-28(5)48(60)50-34/h18-21,24-25,27,29-31,35,41-42,45,55-58H,13-17,22-23,26H2,1-12H3,(H,50,60)/b19-18+,24-21+,28-20+
InChIKey
IGGFRTRKZAPDSI-ZERZFNGNSA-N
Compound name
[(9E,19E,21E)-27-[2-[(dibutylamino)-ethylamino]-2-oxoethoxy]-2,15,17,29-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(29),2,4,9,19,21,25,27-octaen-13-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

909.4987 Da
Monoisotopic Mass

7.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 910.50598 297.3
[M+Na]+ 932.48792 303.1
[M+NH4]+ 927.53252 300.5
[M+K]+ 948.46186 305.6
[M-H]- 908.49142 297.9
[M+Na-2H]- 930.47337 304.4
[M]+ 909.49815 299.5
[M]- 909.49925 299.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.